leonarski_fandClaude Opus 5.5
bcb059591b
The demoted arm of the metric-symmetry check and the rotation-scale walk's
refits integrated and post-refined every frame of the sweep, only to read a
held-out residual or a scale fitted on top. They now integrate only the frames
the geometry pre-pass read (prepass_frames_only_, PrepassEnd), as the pre-pass
asked its own fit: the run decides early on the evidence it has.
Metric-symmetry check: the canonical pass, the promoted arm, fits its
comparison post-refinement on the same frames (GatherPostRefineObservations
takes a frame limit). That fit only measures and leaves nothing on the run;
the canonical pass then measures its own fit over every frame where it
measures one anyway, as any canonical pass does. A decision whose margin from
the HeldOutResidualFell line lies within NEAR_TIE_SIGMA of its noise is a near
tie in the part-B sense: the canonical pass also fits over every frame while
its reflections are in hand, and after the run the demoted arm runs again on
every frame (deciding late) and is judged against that fit. Where the check
ends elsewhere the run is made again deciding late, which asks both arms on
all the frames as before. No new threshold.
Rotation-scale walk: a refit proposes the next scale; the validation frames of
the whole sweep still decide whether it is taken, so it needs no re-check.
Battery, 31 open/in-house metric-check and scale-walk sets + 3 private,
against 56bad5fdb:
- p.hkl and MTZ arrays identical on 32 of 34. Every metric-symmetry decision
ends as before. 6yqf decided a near tie the other way on 1200 of 2000
frames, the re-check on all frames overturned it and the run made again
gives base's output (24 -> 55 s). 6cdl and 9vyb were near ties the re-check
confirmed.
- 9gdj: the scale walk takes one more refit and adopts 0.97020 instead of
0.97045; R_meas 11.41 -> 11.36 %, R_free 0.1709 -> 0.1708, d_min, SG same.
- One private scale-walk set: the pre-pass refit pointed up where the
all-frame one pointed down; the whole-sweep validation frames prefer the
higher scale, and the merge improves on every statistic.
- ci tier: 0 sets changed beyond noise (only 9gdj's data differ).
- rugnux wall over the 31 sets 1059 -> 993 s (with 6yqf's re-run), metric
check step 129 -> 85 s; ci tier 640 -> 626 s.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01EizBKhTqrAYago9KJG3dA3
Jungfraujoch
Application to receive and analyse data from the PSI JUNGFRAU and EIGER detectors, together with
rugnux, its program for processing stored diffraction data - rotation and serial, macromolecular
and small-molecule - from images to merged reflections.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.